The compounds were synthesized (see Methods for synthetic methods and compound characterization).
Please see the Supporting Information for synthetic methods and compound characterization (Supplementary Figures S-8 and S-9).
Ligor et al. [7] determined volatile organic compounds appearing in exhaled air of lung cancer patients by SPME and gas chromatography/mass spectrometry, but SPME is a relatively insensitive method and compounds not observed in exhaled breath may be present at a concentration lower than the limit of detection (LOD).
Numerous issues such as formulation, dosing method, and compound supply must be addressed before an Investigational New Drug application can be submitted.
A set of kinase-focused compound library was screened using this assay method, and compound 31 was successfully identified as a potent inhibitor which preferentially bind to the inactive conformation of BTK.
Based on the t98% criteria, 8 compounds (A1, A2, A5, A6, A8, A10, A15 and A17) out of 15 compounds with usable stability data were classified as stable by both isothermal and non-isothermal stability methods and 6 compounds (A4, A7, A11, A12, A13 and A16) out of the 15 compounds were binned as unstable by the two methods.
Virtual screening was conducted using the 'fast flexible search' method and 1860 compounds out of 247,041 entries (0.8%).
Therefore, CheS-Mapper helps to understand AD methods and allows inspecting compounds that are excluded from the dataset.
Nevertheless, the average classification accuracy is comparable for these two methods, and for other compound classes, the classification accuracy based on median normalization was even higher.
Thirdly, a combination of the Integral Groundwater Investigation method and the compound-specific isotope analysis was developed and applied.
